2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid

C22H36O3 — CID 172692089

IUPAC2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1C(C)C)C(=O)O
InChIInChI=1S/C22H36O3/c1-9-10-19(20(23)24)25-18-12-11-16(13-17(18)15(2)3)22(7,8)14-21(4,5)6/h11-13,15,19H,9-10,14H2,1-8H3,(H,23,24)
InChIKeyBUWFFPDGEWZKSC-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.16
Rot. Bonds8

About 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid

2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid (PubChem CID 172692089) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid
PubChem CID172692089
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1C(C)C)C(=O)O
InChIInChI=1S/C22H36O3/c1-9-10-19(20(23)24)25-18-12-11-16(13-17(18)15(2)3)22(7,8)14-21(4,5)6/h11-13,15,19H,9-10,14H2,1-8H3,(H,23,24)
InChIKeyBUWFFPDGEWZKSC-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]pentanoic acid
CID 83041581
2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
CID 83041479
(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
2-[2-(1-hydroxypropyl)phenoxy]pentanoic acid
CID 83041368
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
CID 83037676
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-(4-propan-2-ylphenoxy)pentanoic acid
CID 54792638

Frequently Asked Questions

What is the IUPAC name of 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid?
The IUPAC name of 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid (CID 172692089) is 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid?
The canonical SMILES for 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid is CCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1C(C)C)C(=O)O.
What is the InChIKey of 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid?
The InChIKey is BUWFFPDGEWZKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-9-10-19(20(23)24)25-18-12-11-16(13-17(18)15(2)3)22(7,8)14-21(4,5)6/h11-13,15,19H,9-10,14H2,1-8H3,(H,23,24).
What are the key properties of 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid?
2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid has a molecular weight of 348.53 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 172692089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).